1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 469289
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: O1c2c(C=C(CN3CCC(N4CCC(C(=O)NC(C)C)CC4)CC3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C25H37N3O3/c1-18(2)26-25(29)20-7-13-28(14-8-20)22-9-11-27(12-10-22)16-19-15-21-5-4-6-23(30-3)24(21)31-17-19/h4-6,15,18,20,22H,7-14,16-17H2,1-3H3,(H,26,29)
• InChIKey: USURSNFUOVXZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.492567
• LogD (pH = 7.4): -0.5287889
• Log P: 1.980416
• 摩尔折射率: 125.3604 cm^3
• 极化性: 48.5811 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.1
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4